N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine

C24H39NO — CID 67751430

IUPACN-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine
SMILESCN(CCCCCOCC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)Cc1ccccc1
InChIInChI=1S/C24H39NO/c1-24(2)22-13-12-21(23(24)18-22)14-17-26-16-9-5-8-15-25(3)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyZJDVMYRZCLENLX-RJGXRXQPSA-N
MW357.58 g/mol
LogP5.77
Rot. Bonds11

About N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine

N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine (PubChem CID 67751430) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine
PubChem CID67751430
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC NameN-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine
SMILESCN(CCCCCOCC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)Cc1ccccc1
InChIInChI=1S/C24H39NO/c1-24(2)22-13-12-21(23(24)18-22)14-17-26-16-9-5-8-15-25(3)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyZJDVMYRZCLENLX-RJGXRXQPSA-N
XLogP5.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
CID 67883714
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CID 70694658
3-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
CID 176613357
9-[benzyl(methyl)amino]nonane-1-thiol
CID 105344021
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate
CID 25265579
N'-benzyl-N-(3,3-dimethylcyclopentyl)-N'-methylpropane-1,3-diamine
CID 80693376
6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
CID 20725912
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
N'-benzyl-N,N'-dimethylpentadecane-1,15-diamine
CID 90352637
N-benzyl-N-methyl-2-piperidin-4-yloxyethanamine
CID 63903578
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine?
The IUPAC name of N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine (CID 67751430) is N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine.
What is the SMILES notation for N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine?
The canonical SMILES for N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine is CN(CCCCCOCC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine?
The InChIKey is ZJDVMYRZCLENLX-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H39NO/c1-24(2)22-13-12-21(23(24)18-22)14-17-26-16-9-5-8-15-25(3)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine?
N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine has a molecular weight of 357.58 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]-N-methylpentan-1-amine is sourced from PubChem (CID 67751430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).